4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium

C138H146O24S6 — CID 161354914

IUPAC4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
SMILESCC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/2C18H13OS.C18H15S.C14H14.2C12H16O5S.3C12H16O3.C10H14O3S/c2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;2*1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;3*1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h2*1-13H;1-15H;3-10H,1-2H3;2*5-8H,4H2,1-3H3,(H,14,15,16);3*5-8,13H,4H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13)/q3*+1;;;;;;;/p-3
InChIKeyVOKJDNICPBQQMD-UHFFFAOYSA-K
MW2381.06 g/mol
LogP32.79
Rot. Bonds25

About 4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium

4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium (PubChem CID 161354914) has the molecular formula C138H146O24S6 and a molecular weight of 2381.06 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium.

Molecular Properties

Compound Name4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
PubChem CID161354914
Molecular FormulaC138H146O24S6
Molecular Weight2381.06 g/mol
Exact Mass2378.85
IUPAC Name4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
SMILESCC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/2C18H13OS.C18H15S.C14H14.2C12H16O5S.3C12H16O3.C10H14O3S/c2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;2*1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;3*1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h2*1-13H;1-15H;3-10H,1-2H3;2*5-8H,4H2,1-3H3,(H,14,15,16);3*5-8,13H,4H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13)/q3*+1;;;;;;;/p-3
InChIKeyVOKJDNICPBQQMD-UHFFFAOYSA-K
XLogP32.79
TPSA382.25 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002381.06
LogP ≤ 532.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium)
CID 159044578
butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 167534419
4-butan-2-ylphenol;3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 159926891
4-butan-2-ylphenol;6-(2,2-dimethylbutanoyloxy)naphthalene-2-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 160517155
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 159498251
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium
CID 160809288
4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate
CID 159257111
3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)
CID 162256749
6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene
CID 158055740
(4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium
CID 158906179

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium?
The IUPAC name of 4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium (CID 161354914) is 4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium.
What is the SMILES notation for 4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium?
The canonical SMILES for 4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium is CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium?
The InChIKey is VOKJDNICPBQQMD-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H13OS.C18H15S.C14H14.2C12H16O5S.3C12H16O3.C10H14O3S/c2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;2*1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;3*1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h2*1-13H;1-15H;3-10H,1-2H3;2*5-8H,4H2,1-3H3,(H,14,15,16);3*5-8,13H,4H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13)/q3*+1;;;;;;;/p-3.
What are the key properties of 4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium?
4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium has a molecular weight of 2381.06 g/mol, XLogP of 32.79, 25 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium is sourced from PubChem (CID 161354914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).